BDBM50110590 2,2-Dimethyl-5-(2,5-dimethylphenoxy)valeriansaeure::2,2-Dimethyl-5-(2,5-xylyloxy)valeriansaeure::2,2-Dimethyl-5-(2,5-xylyloxy)valeric acid::5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoic acid::CHEMBL457::GEMFIBROZIL

SMILES Cc1ccc(C)c(OCCCC(C)(C)C(O)=O)c1

InChI Key InChIKey=HEMJJKBWTPKOJG-UHFFFAOYSA-N

Data  4 KI  15 IC50  1 Kd  9 EC50

PDB links: 2 PDB IDs match this monomer.

  Tab Delimited (TSV)   2D SDfile   Computed 3D by Vconf -m prep SDfile
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Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 29 hits for monomerid = 50110590   

TargetFatty acid-binding protein, liver(Rattus norvegicus (Rat))
Monash University (Parkville Campus)

Curated by ChEMBL
LigandPNGBDBM50110590(2,2-Dimethyl-5-(2,5-dimethylphenoxy)valeriansaeure...)
Affinity DataKi:  1.86E+3nMAssay Description:Displacement of 1-anilinonaphthalene-8-sulphonic acid from rat recombinant L-FABP high binding affinity site expressed in Escherichia coli BL21 by co...More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetCDGSH iron-sulfur domain-containing protein 1(Homo sapiens (Human))
West Virginia University

Curated by ChEMBL
LigandPNGBDBM50110590(2,2-Dimethyl-5-(2,5-dimethylphenoxy)valeriansaeure...)
Affinity DataKi:  7.29E+3nMAssay Description:Displacement of [3H]rosiglitazone from recombinant human C-terminal His-tagged MitoNEET cytosolic domain (32 to 108 residues) expressed in Escherichi...More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetSolute carrier organic anion transporter family member(Danio rerio (Zebrafish))
Rudjer Boskovic Institute

LigandPNGBDBM50110590(2,2-Dimethyl-5-(2,5-dimethylphenoxy)valeriansaeure...)
Affinity DataKi:  7.44E+3nMAssay Description:In the inhibition experiments, the cells were preincubated for 20 s with test compounds, followed by a 5-min incubation with [3H]E3S (5 nM) or 30-min...More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetFatty acid-binding protein, liver(Rattus norvegicus (Rat))
Monash University (Parkville Campus)

Curated by ChEMBL
LigandPNGBDBM50110590(2,2-Dimethyl-5-(2,5-dimethylphenoxy)valeriansaeure...)
Affinity DataKi:  1.79E+5nMAssay Description:Displacement of 1-anilinonaphthalene-8-sulphonic acid from rat recombinant L-FABP low binding affinity site expressed in Escherichia coli BL21 by com...More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetSolute carrier organic anion transporter family member 1B1(Homo sapiens (Human))
Bristol-Myers Squibb

Curated by ChEMBL
LigandPNGBDBM50110590(2,2-Dimethyl-5-(2,5-dimethylphenoxy)valeriansaeure...)
Affinity DataIC50:  1.30E+5nMAssay Description:Inhibition of OATP1B1 (unknown origin) expressed in HEK293 cells using estrone-3-sulfate substrateMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetTransthyretin(Homo sapiens (Human))
Ume£

Curated by ChEMBL
LigandPNGBDBM50110590(2,2-Dimethyl-5-(2,5-dimethylphenoxy)valeriansaeure...)
Affinity DataIC50:  1.80E+5nMAssay Description:Binding affinity to TTR in human plasma assessed as protein stabilization preincubated for 1 hr followed by urea-mediated denaturation by Western blo...More data for this Ligand-Target Pair
TargetTransthyretin(Homo sapiens (Human))
Ume£

Curated by ChEMBL
LigandPNGBDBM50110590(2,2-Dimethyl-5-(2,5-dimethylphenoxy)valeriansaeure...)
Affinity DataKd:  100nMAssay Description:Binding affinity to TTR (unknown origin) by isothermal titration calorimetric analysisMore data for this Ligand-Target Pair
TargetPeroxisome proliferator-activated receptor gamma(Homo sapiens (Human))
Seoul National University

Curated by ChEMBL
LigandPNGBDBM50110590(2,2-Dimethyl-5-(2,5-dimethylphenoxy)valeriansaeure...)
Affinity DataEC50:  1.48E+5nMAssay Description:Agonist activity at human PPARgamma in CV1 cells by GAL4 transactivation assay after 24 hrsMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetPeroxisome proliferator-activated receptor alpha(Homo sapiens (Human))
Seoul National University

Curated by ChEMBL
LigandPNGBDBM50110590(2,2-Dimethyl-5-(2,5-dimethylphenoxy)valeriansaeure...)
Affinity DataEC50:  1.93E+5nMAssay Description:Agonist activity at human PPARalpha in CV1 cells by GAL4 transactivation assay after 24 hrsMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetPeroxisome proliferator-activated receptor alpha(Homo sapiens (Human))
Seoul National University

Curated by ChEMBL
LigandPNGBDBM50110590(2,2-Dimethyl-5-(2,5-dimethylphenoxy)valeriansaeure...)
Affinity DataEC50:  5.90E+4nMAssay Description:Agonist activity at Gal4-fused PPARalpha expressed in HEK293 cells after 18 hrs by dual luciferase reporter gene assayMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetCytochrome P450 2C8(Homo sapiens (Human))
Pfizer

Curated by ChEMBL
LigandPNGBDBM50110590(2,2-Dimethyl-5-(2,5-dimethylphenoxy)valeriansaeure...)
Affinity DataIC50:  4.10E+3nMAssay Description:Inhibition of CYP2C8More data for this Ligand-Target Pair
In DepthDetails ArticlePubMedDrugBank

TargetCytochrome P450 2C8(Homo sapiens (Human))
Pfizer

Curated by ChEMBL
LigandPNGBDBM50110590(2,2-Dimethyl-5-(2,5-dimethylphenoxy)valeriansaeure...)
Affinity DataIC50:  9.50E+4nMAssay Description:Reversible inhibition of CYP2C8 in human liver microsomesMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMedDrugBank

TargetCytochrome P450 2C9(Homo sapiens (Human))
Pfizer

Curated by ChEMBL
LigandPNGBDBM50110590(2,2-Dimethyl-5-(2,5-dimethylphenoxy)valeriansaeure...)
Affinity DataIC50:  9.60E+3nMAssay Description:Reversible inhibition of CYP2C9 in human liver microsomesMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMedDrugBank

TargetPeroxisome proliferator-activated receptor gamma(Homo sapiens (Human))
Seoul National University

Curated by ChEMBL
LigandPNGBDBM50110590(2,2-Dimethyl-5-(2,5-dimethylphenoxy)valeriansaeure...)
Affinity DataEC50:  1.48E+5nMAssay Description:Agonist activity at human PPARgamma ligand binding domain expressed in african green monkey CV1 cells co-transfected with fused Gal4-DBD by transacti...More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetPeroxisome proliferator-activated receptor alpha(Homo sapiens (Human))
Seoul National University

Curated by ChEMBL
LigandPNGBDBM50110590(2,2-Dimethyl-5-(2,5-dimethylphenoxy)valeriansaeure...)
Affinity DataEC50:  1.93E+5nMAssay Description:Agonist activity at human PPARalpha ligand binding domain expressed in african green monkey CV1 cells co-transfected with fused Gal4-DBD by transacti...More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetCDGSH iron-sulfur domain-containing protein 1(Homo sapiens (Human))
West Virginia University

Curated by ChEMBL
LigandPNGBDBM50110590(2,2-Dimethyl-5-(2,5-dimethylphenoxy)valeriansaeure...)
Affinity DataIC50:  1.71E+5nMAssay Description:Displacement of [3H]rosiglitazone from recombinant human C-terminal His-tagged MitoNEET cytosolic domain (32 to 108 residues) expressed in Escherichi...More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetBile salt export pump(Homo sapiens (Human))
Amgen

Curated by ChEMBL
LigandPNGBDBM50110590(2,2-Dimethyl-5-(2,5-dimethylphenoxy)valeriansaeure...)
Affinity DataIC50: >1.35E+5nMAssay Description:Inhibition of human BSEP expressed in fall armyworm sf9 cell plasma membrane vesicles assessed as reduction in vesicle-associated [3H]-taurocholate t...More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetCytochrome P450 2C8(Homo sapiens (Human))
Pfizer

Curated by ChEMBL
LigandPNGBDBM50110590(2,2-Dimethyl-5-(2,5-dimethylphenoxy)valeriansaeure...)
Affinity DataIC50:  9.50E+4nMAssay Description:Inhibition of CYP2C8 in human liver microsomes after 15 minsMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMedDrugBank

TargetBile salt export pump(Homo sapiens (Human))
Amgen

Curated by ChEMBL
LigandPNGBDBM50110590(2,2-Dimethyl-5-(2,5-dimethylphenoxy)valeriansaeure...)
Affinity DataIC50: >1.33E+5nMAssay Description:Inhibition of human BSEP overexpressed in Sf9 cell membrane vesicles assessed as uptake of [3H]-taurocholate in presence of ATP measured after 15 to ...More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetATP-binding cassette sub-family C member 4(Homo sapiens (Human))
Amgen

Curated by ChEMBL
LigandPNGBDBM50110590(2,2-Dimethyl-5-(2,5-dimethylphenoxy)valeriansaeure...)
Affinity DataIC50: >1.33E+5nMAssay Description:Inhibition of human MRP4 overexpressed in Sf9 cell membrane vesicles assessed as uptake of [3H]-estradiol-17beta-D-glucuronide in presence of ATP and...More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetATP-binding cassette sub-family C member 3(Homo sapiens (Human))
Amgen

Curated by ChEMBL
LigandPNGBDBM50110590(2,2-Dimethyl-5-(2,5-dimethylphenoxy)valeriansaeure...)
Affinity DataIC50: >1.33E+5nMAssay Description:Inhibition of human MRP3 overexpressed in Sf9 insect cell membrane vesicles assessed as uptake of [3H]-estradiol-17beta-D-glucuronide in presence of ...More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetPeroxisome proliferator-activated receptor alpha(Homo sapiens (Human))
Seoul National University

Curated by ChEMBL
LigandPNGBDBM50110590(2,2-Dimethyl-5-(2,5-dimethylphenoxy)valeriansaeure...)
Affinity DataEC50:  1.18E+4nMAssay Description:Agonist activity at human PPARalpha transfected in COS-7 cells assessed luciferase activity measured after 24 hrs by cell based luciferase transactiv...More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetPeroxisome proliferator-activated receptor gamma(Homo sapiens (Human))
Seoul National University

Curated by ChEMBL
LigandPNGBDBM50110590(2,2-Dimethyl-5-(2,5-dimethylphenoxy)valeriansaeure...)
Affinity DataEC50:  6.84E+4nMAssay Description:Agonist activity at human PPARgamma transfected in COS-7 cells assessed luciferase activity measured after 24 hrs by cell based luciferase transactiv...More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetGuanylate cyclase soluble subunit alpha-1/beta-1(Homo sapiens (Human))
Baylor University

Curated by ChEMBL
LigandPNGBDBM50110590(2,2-Dimethyl-5-(2,5-dimethylphenoxy)valeriansaeure...)
Affinity DataEC50:  6.24E+5nMAssay Description:Activation of full length human sGC alpha1/beta1 subunit containing heme in ferric state expressed in Sf9 insect cells using cGMP as substrate incuba...More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetSolute carrier organic anion transporter family member 1B1(Homo sapiens (Human))
Bristol-Myers Squibb

Curated by ChEMBL
LigandPNGBDBM50110590(2,2-Dimethyl-5-(2,5-dimethylphenoxy)valeriansaeure...)
Affinity DataIC50:  3.80E+4nMAssay Description:Inhibition of OATP1B1 (unknown origin) expressed in HEK293 cells using pitavastatin substrateMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetSolute carrier organic anion transporter family member 1B1(Homo sapiens (Human))
Bristol-Myers Squibb

Curated by ChEMBL
LigandPNGBDBM50110590(2,2-Dimethyl-5-(2,5-dimethylphenoxy)valeriansaeure...)
Affinity DataIC50:  1.10E+4nMAssay Description:Inhibition of OATP1B1 (unknown origin) expressed in HEK293 cells using estradiol-17beta-glucuronide substrateMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetSolute carrier organic anion transporter family member 1B1(Homo sapiens (Human))
Bristol-Myers Squibb

Curated by ChEMBL
LigandPNGBDBM50110590(2,2-Dimethyl-5-(2,5-dimethylphenoxy)valeriansaeure...)
Affinity DataIC50:  4.07E+3nMAssay Description:pIC50 values for sodium fluorescein (10 uM) uptake in OATP1B1-transfected CHO cellsMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetPeroxisome proliferator-activated receptor alpha(Homo sapiens (Human))
Seoul National University

Curated by ChEMBL
LigandPNGBDBM50110590(2,2-Dimethyl-5-(2,5-dimethylphenoxy)valeriansaeure...)
Affinity DataEC50:  1.52E+7nMAssay Description:Agonist activity at PPARalpha (unknown origin)More data for this Ligand-Target Pair
In DepthDetails PubMed
TargetSolute carrier organic anion transporter family member 1B3(Homo sapiens (Human))
Ku Leuven

Curated by ChEMBL
LigandPNGBDBM50110590(2,2-Dimethyl-5-(2,5-dimethylphenoxy)valeriansaeure...)
Affinity DataIC50:  7.08E+3nMAssay Description:pIC50 values for sodium fluorescein (10 uM) uptake in OATP1B3-transfected CHO cellsMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed